Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction
Density functional theory is widely used throughout the chemical sciences, but suffers from over-emphasis on charge delocalisation. Here, the authors experimentally probe the energies of two states of a diamine cation and show how a self-interaction correction allows for the accurate prediction of b...
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| Auteurs principaux: | , , , , |
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| Format: | article |
| Langue: | EN |
| Publié: |
Nature Portfolio
2016
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| Sujets: | |
| Accès en ligne: | https://doaj.org/article/7b93f08d581a498c820c5b6a4a7edb4a |
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